2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide

C31H37FN2O3S — CID 164609404

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)C)cc43)c(F)c2)cc1
InChIInChI=1S/C31H37FN2O3S/c1-4-38(36,37)28-13-8-23(9-14-28)20-31(35)33-27-12-11-25(29(32)21-27)15-17-34-16-5-6-26-10-7-24(18-22(2)3)19-30(26)34/h7-14,19,21-22H,4-6,15-18,20H2,1-3H3,(H,33,35)
InChIKeyIGHCFYHJFSEPJZ-UHFFFAOYSA-N
MW536.71 g/mol
LogP5.99
Rot. Bonds10

About 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide (PubChem CID 164609404) has the molecular formula C31H37FN2O3S and a molecular weight of 536.71 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
PubChem CID164609404
Molecular FormulaC31H37FN2O3S
Molecular Weight536.71 g/mol
Exact Mass536.25
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)C)cc43)c(F)c2)cc1
InChIInChI=1S/C31H37FN2O3S/c1-4-38(36,37)28-13-8-23(9-14-28)20-31(35)33-27-12-11-25(29(32)21-27)15-17-34-16-5-6-26-10-7-24(18-22(2)3)19-30(26)34/h7-14,19,21-22H,4-6,15-18,20H2,1-3H3,(H,33,35)
InChIKeyIGHCFYHJFSEPJZ-UHFFFAOYSA-N
XLogP5.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide (CID 164609404) is 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)C)cc43)c(F)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
The InChIKey is IGHCFYHJFSEPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O3S/c1-4-38(36,37)28-13-8-23(9-14-28)20-31(35)33-27-12-11-25(29(32)21-27)15-17-34-16-5-6-26-10-7-24(18-22(2)3)19-30(26)34/h7-14,19,21-22H,4-6,15-18,20H2,1-3H3,(H,33,35).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide has a molecular weight of 536.71 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[3-fluoro-4-[2-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 164609404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).